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Table 1 Summary of excitation process at λ max for all OMPSi10

From: Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s

 

ω[°]

120

130

140

150

160

170

180

10

E [eV]

4.1699

4.0404

4.0366

4.0773

4.0690

3.9203

3.8389

λ [nm]

297.33

306.86

307.15

304.08

304.70

316.26

322.96

F

0.9208

1.0192

0.9681

1.2094

1.3080

1.3262

1.4727

TT

H → L

H → L

H → L

H → L

H → L

H → L

H → L

Amp.

0.9708

0.9683

0.9671

0.9615

0.9746

0.9783

0.9809

P [%]

94

94

94

92

95

96

96

10A

E [eV]

4.1817

4.0899

4.0966

4.1151

4.1085

3.9892

3.9221

λ [nm]

296.49

303.15

302.65

301.29

301.77

310.80

316.20

F

0.7367

0.9185

0.9709

1.0888

1.1393

1.1801

1.2672

TT

H → L

H → L

H → L

H → L

H → L

H → L

H → L

H → L+4

Amp.

0.9698

0.9672

0.9624

0.9545

0.9467

0.9755

0.9801

−0.2136

P [%]

94

94

93

91

90

90

96

10B

E [eV]

4.2219

4.1181

4.1520

4.1795

4.1771

4.0856

3.9927

λ [nm]

293.67

301.07

298.42

296.65

296.82

303.47

310.53

F

0.5475

0.6299

0.7831

0.9174

1.0123

1.0427

1.1435

TT

H → L

H → L

H → L

H → L

H → L

H → L

H → L

H → L+1

Amp.

0.9630

0.9762

0.9411

0.9509

0.9270

0.9634

0.9756

0.2428

P [%]

93

95

89

90

86

93

95

10C

E [eV]

4.3223

4.1951

4.2310

4.2375

4.2371

4.1556

4.0906

λ [nm]

286.85

295.54

293.04

292.59

292.61

298.35

303.09

F

0.3999

0.4321

0.6311

0.6312

0.7266

0.9813

1.0675

TT

H → L

H → L

H → L

H → L

H → L

H → L

H → L

H → L+3

H → L+1

H → L+1

Amp.

0.9155

0.9194

0.8261

0.9330

0.9385

0.9607

0.9684

−0.2189

0.2450

-0.4610

P [%]

84

85

68

87

88

92

94

21

10D

E [eV]

4.3609

4.2885

4.2973

4.2880

4.2879

4.2313

4.1795

λ [nm]

284.30

289.11

288.52

289.14

289.15

293.02

296.67

F

0.1020

0.1895

0.1880

0.3833

0.5503

1.0527

1.1367

TT

H-1 → L

H → L

H → L

H → L

H → L

H → L

H → L

H → L

H → L+1

H → L+1

 

H → L+2

Amp.

0.2525

0.8842

−0.3215

0.9266

0.9117

0.9305

0.9439

0.9225

0.2587

0.6534

−0.5969

P [%]

85

78

10

86

83

87

89

43

26

  1. ω dihedral angle, E excitation energy, λ wavelength of excitation, f strength, TT type of transition, Amp amplitude, P percentage of allowed transition